Artificial Intelligence
SHAPE of Thinking: Mathematical Heuristics for Analyzing and Improving LLM Reasoning
Jonghyun Song, Sangjun Song, Minjae Oh et al. (+3 more)
Large
language models (LLMs) achieve strong performance on mathematical
reasoning benchmarks, yet final-answer accuracy reveals little about the strategies they use. We introduce SHAPE (Structured Heuristic Analysis for Problem-solving
Evolution), a framework grounded in mathematics-education research that characterizes local mathematical actions in
reasoning trajectories using a problem-independent heuristic taxonomy. Using SHAPE, we examine two previously hypothesized phenomena in LLM
reasoning. First, we revisit the hypothesis that LLMs reuse learned solution techniques under problem perturbations. Across six models on MATH-Perturb, perturbations requiring a different solution approach yield lower accuracy but greater heuristic shifts than those preserving it. Second, we characterize mode-seeking in RLVR through mathematical heuristic profiles. Across four base–RL pairs, successful RL solutions overlap substantially with base-model profiles. We further introduce Heuristic-Augmented Plan-GRPO (HA-Plan-GRPO), which guides RLVR planning through heuristic selection and applicability
reasoning. Across three models and five evaluation sets, it improves mean Avg@16 by up to 7.0% absolute and mean Pass@16 by up to 2.4% absolute over planning-only RLVR. Our code is available at \href{https://github.com/holi-lab/shape-of-CoT}{https://github.com/holi-lab/shape-of-CoT}.
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All authors Jonghyun Song, Sangjun Song, Minjae Oh, Haesung Pyun, Sungsik Lee, Yohan Jo
Artificial Intelligence
LLMs for Academic Workflows: An Evaluation of Literature Reviews Generated with Short and Long Context Windows of LLMs
Muhammad Ali Chaudhry, Xinyuan Hao and Haifa Alwahaby
Our research focuses on evaluating literature reviews generated in short and long context settings of large
language models (LLMs) to investigate the impact of context window on the quality of AI-generated literature reviews and the role of AI in supporting literature review writing. Twenty AI-generated literature reviews based on research sources from Semantic Scholar and Arxiv were evaluated by two researchers across 15 dimensions. Our findings reveal that AI-generated literature reviews require human oversight to meet academic publishing standards. As context windows increase, LLMs can incorporate broader information and maintain coherence across longer inputs, but they also exacerbate issues such as content repetition, omission of critical work, and a tendency towards descriptiveness over synthesis. Our work shows that AI-generated reviews can provide foundational overviews, but their output must be critically evaluated and refined by domain experts. Future research should consider integrating other LLMs and fine-tuned models in different domains with hybrid approaches that combine human expertise with AI capabilities to address the limitations identified in this study.
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Artificial Intelligence
A Survey on Foundations and Frontiers of Multimodal Agentic Frameworks: Techniques and Applications
Neel Mokaria, Rishie Raj, Dheeraj Baiju et al. (+13 more)
Advances in large
language models (LLMs) have fueled a wave of research into agency: the ability to reason, plan, and act. This effort has produced agentic frameworks that orchestrate perception,
memory, and decision-making around powerful LLM backbones. With the advent of large
multimodal models (LMMs), these systems can process and integrate diverse modalities, including images, audio, and
video, thereby improving their real-world applicability. Yet, while surveys of LLM-based
agents exist, the role of multimodality in shaping agency has not been systematically examined in recent years. This survey fills the gap by analyzing the impact of multimodality across the core functional modules of the agentic framework: perception,
reasoning, planning,
memory, and action. Using this lens, we trace the
evolution from text-centric
agents to
multimodal frameworks, examine how modalities are integrated through delegated, late-fusion, and early-fusion architectures, and assess the emergence of agentic behaviors enabled by grounded perception and
multimodal reasoning. We organize existing work through a modality-centric taxonomy that links architectural design choices to
agent capabilities. Moreover, we review
multimodal agentic systems across various application domains, including Robotics, GUI & Web
Navigation, Multimedia Content Generation & Editing, and Long-form
Video Understanding &
Retrieval. Beyond capabilities, we analyze performance across these settings and discuss efficiency-scalability trade-offs, including training and inference costs, latency, and deployment constraints. By focusing on the impact of multimodality in agentic design, we aim to identify key gaps and chart a roadmap toward robust and general-purpose intelligent systems.
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All authors Neel Mokaria, Rishie Raj, Dheeraj Baiju, Xiaoqian Shen, Shraman Pramanick, Kevin Qinghong Lin, Arda Senocak, Mike Zheng Shou, Philip Torr, Mohamed Elhoseiny, Yapeng Tian, Ruohan Gao, Salman Khan, Sayan Nag, Sanjoy Chowdhury, Dinesh Manocha
Artificial Intelligence
Position: Medical AI Neglects Real Treatment Outcomes
Shiva Kaul and Anjum Khurshid
Medical AI has rapidly improved its ability to perform diagnostic and prognostic tasks that lead to treatment decisions. But understanding of treatment itself is still inadequately trained and evaluated, using human opinions and syntheses (especially texts such as biomedical publications and clinical practice guidelines) rather than actual underlying data on treatment outcomes. This neglect seriously limits the potential of medical AI, and is already causing deficiencies in both frontier models and major
benchmarks, as argued in this position paper. Real treatment outcomes, drawn from sources such as observational databases and randomized experiments, should be substantially incorporated into both training and evaluation. Improving these outcomes should be reemphasized as the downstream goal of all medical AI.
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Artificial Intelligence · Cross-listed from cs.IR
AI-Assisted Knowledge Access for Legacy Enterprise Asset Management in Energy Operations: A Practical Retrieval System
Dave Mercier, Mishca de Costa, Muhammad Anwar et al. (+2 more)
Energy utilities still run engineering work management, engineering procurement, and inventory processes on long-lived enterprise asset management platforms. Replacing these platforms is often cost prohibitive and operationally disruptive, so practical improvement layers are required. This paper presents a
retrieval assistant that improves day-to-day knowledge access across three operational modes: vendor documentation question answering, operational data store (ODS) schema question answering, and user interface usage and how-to question answering. The runtime method combines intent understanding, query rewriting, hybrid semantic and vector
retrieval, context engineering under
token limits, grounded answer generation, and deterministic hyperlink conversion for panel identifiers and cited documentation. The data preparation pipeline emphasizes semantic enrichment as the primary quality lever by adding table and field descriptions, normalizing acronyms across sources, and indexing representative row-level context when useful. A measured pilot shows consistent gains in
retrieval quality and user outcomes. Precision at five improved from 0.56 to 0.72, mean reciprocal rank from 0.43 to 0.58, and normalized discounted cumulative gain (nDCG) at five from 0.51 to 0.66. Median task completion time dropped from 14.2 to 8.3 minutes, while usefulness and confidence both increased to 4.0 on a five-point scale. Results are based on a small sample and are reported as pilot findings, but they indicate that intent understanding and semantic enrichment can deliver meaningful operational value in legacy environments while also establishing reusable foundations for future analytics and automation tools.
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All authors Dave Mercier, Mishca de Costa, Muhammad Anwar, Mark Randall, Issam Hammad
Artificial Intelligence · Cross-listed from cs.IR
From Naive RAG to Deep Agentic Retrieval: An Evolving Context Engineering Pipeline for Regulatory Compliance
Mishca de Costa, Muhammad Saleh Anwar, Dave Mercier et al. (+1 more)
Retrieval-augmented generation (RAG) is the dominant paradigm for applying large
language models (LLMs) to enterprise document corpora, yet naive implementations encounter hard limits as corpus scale and query complexity grow. This paper traces the
evolution of a production
retrieval pipeline at Ontario Power Generation (OPG) for regulatory compliance and rate case analysis under Ontario Energy Board (OEB) reporting requirements. We examine successive stages: naive RAG, hybrid
retrieval with re-ranking, agentic function-calling
retrieval, and a deep multi-
agent architecture with code-based tool synthesis and explicit planning, and identify the failure modes and tradeoffs that motivated each transition. We formalize the mature architecture as Progressive Evidence Acquisition with Cost-Aware Escalation (PEA-CAE): begin with low-cost, high-precision
retrieval and escalate to full-document reads only when the expected evidence gain justifies latency and cost. Our findings show that context engineering is a more tractable and economically viable path than domain-specific fine-tuning for large, evolving regulatory corpora. More broadly, the progression toward deep agentic
retrieval mirrors classical information
retrieval ideas, introducing adaptive query reformulation, progressive document discovery, and hierarchical subagent summarization as practical system primitives. Operational traces further support the search-based nature of modern
retrieval systems, where iterative evidence acquisition and adaptive planning increasingly replace single-pass
retrieval as the foundation for enterprise-scale question answering.
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All authors Mishca de Costa, Muhammad Saleh Anwar, Dave Mercier, Issam Hammad
Artificial Intelligence
A GAN-Based Framework for Robust Data Synthesis in Satellite Internet Observations
Xiang Shi and Peng Hu
Low-Earth orbit (LEO) satellite Internet has become an important infrastructure for enabling ubiquitous connectivity to align with the International Telecommunications Union
vision for 6G telecommunications networks. However, current LEO satellite Internet observations often suffer from missing data, which complicates data augmentation task and limits the expansion of representative
datasets. Given the complex characteristics of these
datasets, generative AI (GenAI) presents a promising approach, yet its application in this domain has received little
attention to date. In this paper, we propose a GenAI-based framework to synthesize high-fidelity data directly from incomplete LEO network observations. We propose the representative data missing scenarios, and evaluate the performance with the latest GAN- and VAE-based GenAI models on the recent WetLinks
dataset. We design block-wise and point-wise missing scenarios to closely simulate the data loss that happens on real-world LEO satellite networks. Our results show the effectiveness of our proposed GAN-based framework and GT-GAN model exhibits the best performance among all models in both missing scenarios. Even under extreme conditions (e.g., 40% of the input data is missing), GT-GAN shows the highest robustness, consistently capturing the underlying input data distribution and being the least affected in terms of generalization. Our results shed light on future directions for GenAI-based data augmentation methods and data-driven research on satellite network measurement.
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Artificial Intelligence · Cross-listed from cs.LG
Autonomous mechanistic discovery of colorectal cancer vulnerabilities via multi-scale AI swarms
Christopher Baker, Tianyu Ren, Karen Rafferty et al. (+2 more)
The acceleration of automated scientific discovery has been fundamentally bottlenecked by the epistemic gap between the semantic
reasoning of large
language models (LLMs) and the deterministic physics of mammalian biology. While recent multi-
agent frameworks have achieved autonomous hypothesis generation and in vitro experimental analysis, they lack the mathematically grounded, causal constraints required for multi-scale clinical translation. Furthermore, while algorithmic clinical digital twins successfully forecast biological states, they rely on black-box latent spaces, sacrificing mechanistic interpretability for predictive accuracy. Here, we introduce the Multi-Scale Autonomous Discovery Engine (Octopus), a neuro-symbolic architecture that unites zero-leakage, local LLM swarms with strict algorithmic physics engines. Rather than stopping at isolated cellular assays, the system autonomously generated therapeutic hypotheses against in vitro CRISPR dependency data (CCLE), traced dynamic causal cascades using mechanistic interpretability (XGBoost SHAP vectors), and orthogonally translated the emergent vulnerabilities in silico to predict in vivo mammalian tumor trajectory (PDX) and human overall survival (Marisa). In a fully unsupervised sweep of colorectal cancer transcriptomes, the pipeline autonomously identified Insulin-like Growth Factor 2 (IGF2) as a strictly bounded vulnerability to 5-Fluorouracil resistance. The discovery maintained significance after rigorous Benjamini-Hochberg false discovery rate correction (q=0.0292, Log-Rank p=0.0007 ) and successfully predicted significant in vivo tumor volume shrinkage in an independent mouse cohort (Mann-Whitney p=0.0373). By bridging the chasm between multi-
agent reasoning and mathematically bounded clinical survival, this framework establishes a verifiable, zero-leakage paradigm for automated, end-to-end biomedical discovery.
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All authors Christopher Baker, Tianyu Ren, Karen Rafferty, Hui Wang, Simon McDade
Artificial Intelligence · Cross-listed from cs.LG
Reducing Per-Sample Interference in Stochastic Optimization
Apostolos Avranas
Modern optimizers combine gradients from the current mini-batch with historical optimization state, such as momentum or adaptive moments. While effective, this standard practice can produce parameter updates that actively increase the loss of individual samples. We term this phenomenon per-sample interference and propose redefining the parameter update as an optimization problem that explicitly minimizes it. Because the exact formulation of the problem is computationally prohibitive, we introduce a highly efficient surrogate. By reducing the problem's dimensionality to the batch size and restricting the optimization to the last linear layer, we overcome
memory and speed bottlenecks. This strategy hinges on our unexpected finding that this layer alone can reliably capture core second-order statistics of the full network. The resulting surrogate problem integrates readily into standard optimizers like SGD and AdamW, and can be solved using a small number of GPU-friendly iterations. Crucially, the method exhibits favorable scaling properties, as the relative computational overhead shrinks as the model size or input grows. Experiments on image classification
benchmarks confirm reduced per-sample interference and improved generalization.
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Artificial Intelligence · Cross-listed from cs.LG
AdaSurvMamba: Dynamic Fusion and Semantic Scanning for Multimodal Survival Analysis
Jialong Zhong, Tingwei Liu, Baokun Yue et al. (+7 more)
Multimodal survival analysis utilizing whole slide images (WSIs) and genomic profiles is fundamental for cancer prognosis. Recently, state-space models like Mamba have emerged as powerful tools for sequence modeling. However, translating this success to complex
multimodal tasks is hindered by two critical limitations. First, conventional fusion strategies assume a static
multimodal interaction strength, ignoring the fluctuating diagnostic importance of each modality across different patients and local regions. Second, the standard Mamba architecture processes
tokens along predefined physical paths. This rigid scanning disrupts the semantic continuity of spatially scattered medical features and exacerbates long-range decay. To address these challenges, we introduce AdaSurvMamba as a novel adaptive framework for
multimodal survival analysis. The framework features a Dual-Scale Importance-Aware Reconstruction (DSIR) module to dynamically modulate cross-modal interaction strength. It evaluates diagnostic importance at both the sequence and
token levels to reconstruct the input representations. Furthermore, we propose a Semantic Aggregation Scanning (SAS) module to overcome contextual fragmentation. The SAS module dynamically reorganizes discrete
tokens into semantically continuous sequences via a shared prototype pool. It explicitly modulates the state transition step size using global modality context and semantic priors to adaptively control the information absorption rate. Experiments across five TCGA cohorts demonstrate consistent gains over existing methods. Code is available at https://github.com/zjlGO/AdaSurvMamba.
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All authors Jialong Zhong, Tingwei Liu, Baokun Yue, Jingjing Li, Yongri Piao, Miao Zhang, Leiye Liu, Jiahong Jiang, Wei Ji, Huchuan Lu
Artificial Intelligence · Cross-listed from cs.LG
Neural Controlled Differential Equations for EMT-Level Surrogate Modeling of Grid-Forming Inverters
Jiagang Qu, Yong Tao, Dan Wang et al. (+3 more)
The application of artificial intelligence methods in power electronic converter modeling is becoming increasingly widespread, but existing applications still face many challenges, such as difficulties in multi-time-scale hybrid analysis and the lack of physics-aware evaluation criteria and constraints, resulting in poor performance. This paper proposes a Neural Controlled Differential Equation (Neural CDE) framework for learning continuous-time surrogate models of grid-forming inverters for electromagnetic transient (EMT) simulation, which relaxes the constraint of fixed sampling rates and enables multi-time-scale control analysis. Then, an affine-control formulation with dual slow/fast pathways is proposed to capture the hierarchical and multiscale behavior of converter dynamics, and a physics-inspired regularization method is utilized to enhance stability and coherence. Evaluated on EMT-generated trajectories, the model accurately reproduces transient responses, preserves effective damping and the dominant oscillatory characteristics, and maintains bounded long-horizon rollouts. The results show that Neural CDE-based component modeling offers a physically consistent surrogate modeling approach for EMT-level simulation studies.
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All authors Jiagang Qu, Yong Tao, Dan Wang, Enyi Li, Jingjing Qi, Ding Wang
Artificial Intelligence · Cross-listed from cs.LG
From Outcomes to Actions: Leveraging Hindsight for Long-Horizon Language Agent Training
Zishang Jiang, Tingyun Li, Jinyi Han et al. (+7 more)
Reinforcement learning (RL) has become a widely adopted technique for improving large
language models (LLMs) on complex tasks. Despite this progress, existing RL methods still face challenges in training
agents with longer-horizon interactions. One major bottleneck is distinguishing the contribution of different actions in long-horizon interaction, leading to high optimization variance. To address this, we introduce a novel policy gradient method, Hindsight Policy Optimization (HPO), that projects both the current policy distribution and the hindsight distribution into an intent space and extracts low-variance learning signals from the Wasserstein distance between them. We theoretically and empirically show that aggregating semantically similar states and actions in the intent space yields a bounded-variance
estimator and improves policy performance stably. Our code is available online.
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All authors Zishang Jiang, Tingyun Li, Jinyi Han, Xinyi Wang, Sihang Jiang, Yizhou Ying, Xiaojun Meng, Jiansheng Wei, Jiaqing Liang, Yanghua Xiao
Artificial Intelligence · Cross-listed from cs.LG
Discovery by Dreaming: Cross-Domain Recombination in Artificial Memory
Oliver Zahn, James Evans and David Eagleman
Dreams splice together people, places, and times that never met. Neuroscience suggests this recombination is not noise, but a function driving insight and creative discovery. This reframes
memory consolidation: rather than merely defending against forgetting, its measurable value lies in recombining knowledge across experiences that have not yet co-occurred. We test this directly by isolating the recombinatory-replay mechanism and implementing it in two architecturally unrelated systems: a LoRA fine-tuning pipeline (DREAMS) and a symbolic engine replaying structured knowledge objects (SAPIENCE). Both systems converge on the same finding: cross-domain consolidation creates value, while within-domain rehearsal does not. The symbolic arm surfaces novel cross-domain connections at 85.7%, a +21 percentage point (pp) gain over baseline. The neural arm improves overall by +5.64 pp, but on subtasks explicitly requiring cross-domain transfer (like unseen math
reasoning on GSM8K), gains reach +14.5 pp. This effect is a genuine property of the weights–not a
prompt artifact–as prepending the same material in-context to a 671B-parameter model actually reverses the gain. We validate this prediction against documented discoveries across 50,000 real papers and state a falsifiable hippocampal-recording prediction to distinguish recombination from rehearsal. Ultimately, this principle is substrate-general, tracking real discovery at scale. Reading the literature teaches a model to recall what it has seen, but producing discovery requires a separate offline phase that recombines knowledge across domains–the computational analog of dreaming. Consolidation is not for remembering, but for discovering.
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Artificial Intelligence · Cross-listed from cs.CV
Attention Dynamics in Diffusion Models: A Visual Analytics Framework for Human-AI Collaboration
Yiran Xiao and George Legrady
Diffusion-based text-to-image models can synthesize complex and highly structured visual content, yet the emergence and
evolution of semantic structure remain difficult to interpret. Many existing workflows rely on aggregated
attention or scalar summaries that separate temporal change from image-space evidence. To address this gap, we present a visual analytics framework for exploring
attention dynamics in
diffusion models: the step-indexed
evolution of
token-level cross-
attention maps, their temporal concentration, and their spatial relationships. Our approach enables structured analysis of
attention behavior across generation steps by integrating quantitative measures with data-driven stage identification in an interactive workflow. Case studies on a structured 60-
prompt Stable-
Diffusion-class
benchmark illustrate recurring, interpretable patterns within this setting and show how linked temporal and spatial views facilitate the observation and discussion of generative processes, supporting more effective human-AI collaboration.
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Artificial Intelligence · Cross-listed from cs.CV
Double-Helix Active Geometry: LiDAR-Anchored Multi-View Depth with Selective Abstention
Jinwen Wen
Consumer depth sensors such as the
LiDAR scanner on recent iPhones provide metric range, but their useful range is short and their returns are sparse. We present DH-Active, a lightweight, training-free geometry back-end that treats the sensor as a metric ruler rather than the sole source of depth. Near-field returns anchor the metric relative pose of two views through PnP; visually trackable samples without a valid depth return are then triangulated under that pose. A parallax/reprojection gate abstains wherever the geometry is ill-conditioned, leaving an explicit hole and a selective score instead of forcing an estimate. The measured core front end, including spiral sampling, sparse back-projection, and hole taxonomy but excluding preprocessing and multi-view recovery, runs at 1.11 ms median latency on CPU (OpenCV using 14 threads), about 38 times faster than a DINOv2-L visual branch on GPU in our timing setup. Across two iPhone captures and the public TUM RGB-D and ARKitScenes
benchmarks, held-out depth is recovered at 1.4 to 6.7 percent median relative error. In a controlled ARKitScenes protocol that uses only returns within 2 m to set scale and an independent
laser scan as ground truth, DH-Active achieves 64.2 percent scene-median coverage of evaluable far-field candidates at 13.4 percent scene-median relative error; direct triangulation from the device trajectory is not usable. We also report the alternatives that failed in our tests: single-frame defocus, classical focus-stack depth, defocus-
LiDAR fusion, point-to-point ICP over a good visual-inertial track, and
attention-to-holes resampling. A 1.26 B learned model remains more accurate after oracle scale
alignment. The contribution here is narrower: metric sparse depth, explicit abstention, zero learned parameters, and near-millisecond CPU cost.
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Artificial Intelligence · Cross-listed from cs.SE
Citation Discipline in Spec-Driven Development: A Cross-Model Empirical Study of Output Determinism and Automated Hallucination Detection in LLM-Generated Code
Subham Panda
Spec-Driven Development (SDD) frameworks guide Large
Language Model (LLM)-powered code generation through formal specifications, yet they differ fundamentally in how they enforce traceability between requirements and generated code. This paper presents two controlled empirical studies comparing three SDD frameworks: $traceSDD$, which enforces mandatory per-line requirement citations using hierarchical REQ-XXX.Y.Z identifiers; $Spec Kit$, which uses artifact-level traceability through user stories and acceptance criteria; and $OpenSpec$, which relies on post-hoc external trace maps. We measure two primary outcomes across two frontier LLMs – Claude Sonnet 4.6 (N=20, 4 conditions, 240 implementations) and GLM-5-turbo (N=50, 4 conditions, 600 implementations): $output$ $determinism$ (lexical similarity across independent LLM sessions) and $automated$ $hallucination$ $detection$ $rate$ (TDR). Our pre-registered analysis reveals a consistent, cross-model replicated trade-off: the uncited condition produces significantly higher determinism than the cited condition (Claude: $d=-0.76$, $p=0.003$; GLM: $d=-0.72$, $p<0.001$), while only the cited condition enables automated
hallucination detection (TDR: Claude 86.4%, GLM 88.0%, vs 0% for all alternatives, FPR=0% across both studies). traceSDD (cited) significantly outperforms $Spec Kit$ on determinism (Claude: $d=0.47$, $p=0.049$; GLM: $d=0.42$, $p=0.003$) but not OpenSpec (Claude: $d=0.18$, $p=0.44$; GLM: $d=0.14$, $p=0.32$). These findings establish that citation annotations trade determinism for verifiability, and that this trade-off generalizes across model architectures.
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Artificial Intelligence · Cross-listed from quant-ph
A Coherence Law for Trainability in Noisy Equivariant Quantum Neural Networks
Hassan Ugail and Newton Howard
Symmetry provides a
quantum neural network structure, but on its own it does not keep the network trainable once noise is present. We ask which physical quantity decides whether the gradients of an equivariant
circuit survive decoherence, and we answer with a compact training law. Working with U(1)-equivariant brickwork
circuits that conserve a charge, we find that two distinct effects govern a trainable gradient. Causality fixes where the gradient can live, confining it to the backward light cone of the readout inside the active charge sector. Coherence then determines how fast it decays through the contraction of the off-diagonal sector modes that the projected readout can actually observe. We prove a light-cone reduction that pins the noiseless gradient to the sector-restricted cone with a lower bound independent of the total
qubit number, and we define a readout-visible aligned coherence rate as a Rayleigh quotient of the noise generator along the gradient-carrying mode. A perturbative open-system analysis turns this rate into a leading-order training law. Density-
matrix simulations then confirm that the finite-noise degradation follows a single accumulated variable built from noise depth and coherence contraction, with a coefficient of determination of 0.979. The sharpest test comes from a correlated-dephasing channel that has a large worst-case rate but a near-zero aligned rate. The law predicts no gradient loss for this channel, and none is seen. Sector coherence outperforms every standard channel diagnostic we compare it against, and the analysis identifies readout-visible sector coherence as the quantity that links equivariant architecture, open-system dynamics and noisy trainability.
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Artificial Intelligence · Cross-listed from physics.chem-ph
Unsupervised Thermodynamics of Molecular Diffusion Models: Action-Operator Semantics and Auditable Free-Energy Readout
Wenjie Xi
Diffusion models are increasingly utilized for modeling molecular structures and conformational ensembles, yet the thermodynamic meaning of their learned representations and scores remains elusive. To resolve this ambiguity, we introduce a mathematically consistent action-operator framework natively compatible with
diffusion models. By defining a fixed molecular environment as a base action $S_0(x)$ and an alchemical perturbation as an operator $O(x)$, standard
diffusion noising induces effective noised actions and operators whose gradients and alchemical derivatives are directly represented by the model's learned fields. This rigorous self-consistency enables a “noisy operator bridge” capable of reading out free-energy differences ($\Delta F$) from endpoint ensembles and per-frame evaluations. In controlled experiments on alanine dipeptide systems, we show that incorporating physical inductive biases enables partial recovery of the base action and perturbation operator. When applied to a challenging C6-H to C6-F ligand-pocket nonbonded perturbation (185L/IND) with negligible phase-space overlap, our supervised bridge estimates the alchemical $\Delta F$ within approximately $1\ k_\mathrm{B}T$ of a stable 19-state MBAR reference. Finally, we demonstrate that endpoint coordinates and binary labels alone are sufficient to partially recover the operator shape and a centered free-energy scale without any force or action supervision. This work provides a rigorous path toward transforming generative molecular
diffusion models from black-box coordinate samplers into auditable thermodynamic
estimators.
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Artificial Intelligence · Cross-listed from cs.RO
Position: Vision-Language-Action Models Cannot Be Verified to Perform Physical Reasoning
Taozhao Chen, Ian Manchester and Huaming Chen
Vision-
Language-Action (VLA) systems, built on pretrained
vision-
language models (VLMs), have shown rapidly improving performance on
robot manipulation
benchmarks. These gains are commonly interpreted as evidence that semantic representations learned from internet-scale data transfer to physical execution generalization. This position paper argues that the assumption underlying this interpretation – that semantic generalization is sufficient to support physical action decisions – has not been independently verified and cannot be tested under current evaluation protocols. We support this claim by decomposing VLA policies into semantic mapping and physical action decision, and showing that task success rate – the dominant evaluation metric – cannot distinguish between these two sources of capability. As a result, improvements in
benchmark performance are consistent with multiple competing explanations, including semantic matching, distributional overlap, and genuine physical generalization. We further argue that this identifiability gap has been reinforced through narrative drift, whereby successive systems inherit and strengthen prior interpretations of performance gains without isolating the underlying causal mechanism. To address this limitation, we propose a research direction based on evaluation designs that introduce controlled variation to separately measure semantic and physical generalization. Such designs make it possible to causally attribute performance without requiring access to model internals, and to empirically assess the role of VLM backbones as semantic interfaces rather than implicit sources of physical competence. Our goal is not to refute the role of VLMs in robotics, but to clarify the conditions under which claims of physical generalization can be meaningfully evaluated.
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Artificial Intelligence
Safety from Honesty in a Disinterested AI Predictor
Yoshua Bengio, Oliver Richardson, Tomáš Gavenčiak et al. (+13 more)
As AI systems become more capable, training procedures that optimize for downstream outcomes risk introducing implicit agency: goal-directed behavior that designers never specified. We present a formal safety argument for the Scientist AI (SAI) Predictor, trained to approximate the
Bayesian posterior conditioned on a
dataset of "epistemically contextualized" natural-
language statements. We argue that such a Predictor can honestly predict
agents, actions, and their consequences without itself being an
agent that selects outputs to achieve goals. This rests on data representation and on the training procedure. Epistemic contextualization of text distinguishes latent factual claims from communication acts, so expressions of goals are treated as evidence to be explained rather than drives the model adopts. With a posterior-seeking training objective, this is intended to drive the Predictor toward calibrated, cautious predictions. Training proceeds so downstream effects of deploying a prediction never serve as a reward signal; any agency the system needs is supplied by explicit scaffolding constrained by guardrails. We prove that, under assumptions on the training dynamics and on the argued sparsity of dangerous Predictors, the probability that training produces a Predictor whose guarded deployment carries residual harm above a specified threshold is small: a dangerous Predictor would have to underestimate harm in a coordinated way across many queries while such coordinated patterns are rare under the initialization distribution and receive no direct training signal. Safety and accuracy are jointly supported in this framework, since the constraints that secure accuracy are the same ones that make coordinated deception costly. These guarantees against misalignment and agency arising from within the Predictor itself do not preclude the use of the Predictor as part of an agentic system.
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All authors Yoshua Bengio, Oliver Richardson, Tomáš Gavenčiak, Michael Cohen, Rory Svarc, Damiano Fornasiere, Gael Gendron, David Hyland, Aton Kamanda, Adam Oberman, Francis Rhys Ward, Anna Gavenčiak, Jacob Livingston Slosser, Vincent Mai, Iulian Serban, Joumana Ghosn
Artificial Intelligence
Budgeted Act-or-Defer Multi-Agent LLM Deliberation with Local Reliability Bounds
Mengdie Flora Wang, Haochen Xie, Guanghui Wang et al. (+2 more)
Multi-
agent deliberation among LLMs can improve
reasoning, but deployment requires deciding when the current answer is reliable enough to act on and when it should be escalated to human review. We formulate this as budgeted act-or-defer decision making. At each round, the system maps the debate prefix to a low-dimensional state, computes a $k$-nearest-neighbor lower confidence bound on state-conditional correctness using calibration data, and acts only when the bound exceeds a user-specified reliability threshold. The certificate controls wrong actions through the decomposition $\beta = \delta + \alpha + \varepsilon_{\mathrm{act}}$, separating calibration failure, residual action risk, and representation gap. The guarantee is conditional, not distribution-free: it relies on a valid local bias envelope and an action-region representation-gap bound, and each assumption is paired with falsification-style diagnostics. Because the same absolute wrong-action budget has different meanings across tasks of different difficulty, we set budgets relative to each task's final-round error using training data only, and evaluate safety by normalized budget usage $\mathrm{WA}/\beta$. On six
benchmarks against nine baselines, the method uses 9–12% of the pre-declared budget on activated
datasets, reaching up to 84% automation and 96% acted-on accuracy; on stress-test
datasets, it defers rather than forcing unreliable automation. Rather than relying on per-task post-hoc threshold search, the method prospectively converts a user-declared wrong-action budget into an auditable act-or-defer operating point before deployment, under explicitly stated assumptions.
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All authors Mengdie Flora Wang, Haochen Xie, Guanghui Wang, Devin Zhang, Jae Oh Woo
Artificial Intelligence · Cross-listed from cs.CL
Bohan Yao, Shruthan Radhakrishna and Vikas Yadav
Different retrievers, including lexical, semantic, and
multimodal approaches, provide highly complementary strengths for
multimodal document understanding, yet most systems combine them through fixed pipelines that cannot adapt to the demands of individual
reasoning steps. In this work, we ask whether
retrieval orchestration itself can be learned as part of the
reasoning process. We introduce a failure-driven
evolution framework in which a meta-
agent autonomously discovers how a tool-using task
agent should coordinate diverse retrievers during multi-step document question answering. The meta-
agent analyzes incorrect
reasoning trajectories, actively probes the same tool environment to diagnose root causes, and iteratively rewrites the task
agent's instructions, turning
retrieval from a fixed front-end stage into an adaptive, step-wise
reasoning decision. The evolved
agent learns when to invoke each retriever, how to combine them, and how to compose evidence across modalities and pages. On MMLongBench-Doc and DocBench, the evolved
agent achieves gains of up to +19.6 points over the unevolved baseline and consistently outperforms recent systems including MACT, MDocAgent, and SimpleDoc. Detailed
retrieval analyses confirm that these improvements arise from adaptive routing and evidence composition rather than reliance on any hard coded
retrieval mode, and
evolution dynamics reveal a progressive shift from narrow lexical behavior to rich multi-tool coordination. These findings establish autonomous multi-
agent coordination as a promising paradigm for
multimodal document
reasoning.
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Artificial Intelligence · Cross-listed from cs.LG
Fuzzing Large Language Models to Elicit Hidden Behaviours
Mohammed Abu Baker and Lakshmi Babu-Saheer
Sleeper
agents are the canonical model organism of deception: models trained to behave normally but to emit an unsafe behaviour on a specific trigger. Eliciting that behaviour without knowing the trigger has not been studied systematically. We study fuzzing: injecting Gaussian noise into a model's weights or residual-stream activations and checking whether the perturbed outputs reveal the behaviour. On 6 backdoored models (7B-13B) we compare both forms of fuzzing head-to-head against temperature-sampling baselines. Fuzzing elicits the hidden behaviour more often than temperature sampling on 4 of 6 models (up to ~6x on OpenHermes-13B), and which form wins depends on the task, so both are worth running. Elicitation is uneven across each method's hyperparameter grid: a uniform sweep gives only a few percent on most models, while the best
cell is 2-10x higher, so the bottleneck is hyperparameter selection, not the technique. To select hyperparameters without ground-truth access, we use a cheap proxy task (in-context secret elicitation, where a base64-encoded secret is placed in the system
prompt for the model to hide) and run Thompson sampling on it to pick candidate
cells, which we evaluate on the real
backdoor. On the four models that can decode the secret, proxy-selected
cells raise activation-fuzzing elicitation ~4x over the uniform-sweep mean (recovering ~70% of the best-
cell rate on the best performing model) and weight-fuzzing by 1.3-1.8x. To our knowledge this is the first systematic study of fuzzing on sleeper-
agent backdoors and the first to show proxy-task hyperparameter selection transferring to real-task elicitation. We also propose reporting such results as a (uniform-baseline, proxy-selected, oracle) triple, since these are three distinct claims that prior work has often blurred.
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Artificial Intelligence · Cross-listed from eess.SP
Fast Wireless Foundation Models with Early-Exits
Omar Mashaal and Hatem Abou-Zeid
While wireless foundation models (FMs) are demonstrating strong potential to enable AI-Native 6G networks, their high computational cost remains a critical barrier to deployment. The large computational cost stems from the rigid, full-depth execution of the FM backbone for every task, a process we show is not only inefficient but can also degrade performance on unseen out-of-distribution (OOD) tasks. In this paper, we propose a novel early-exit FM framework that attaches lightweight, per-task heads, at the most appropriate exit-stage of a frozen wireless FM encoder, enabling variable-depth inference tailored to each task's preferred representation depth. Our results demonstrate that these intermediate-layer features not only speed-up inference significantly (up to 93% fewer FLOPs), but also provide more transferable representations that exceed the full encoder accuracy on unseen tasks. We further demonstrate that a simple fixed-exit strategy per task is more effective than traditional early-exiting policies that route different samples to different exits based on their perceived difficulty levels.
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